Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. - Marcus Elstner; Qiang Cui; Petra Munih; Efthimios Kaxiras; Thomas Frauenheim; Martin Karplus (J. Comput. Chem., 2003)

Molecular force field parametrization using multi-objective evolutionary algorithms. - Sanaz Mostaghim; Michael Hoffmann 006; Peter H. Konig; Thomas Frauenheim; Jürgen Teich (IEEE Congress on Evolutionary Computation, 2004)

Computational photochemistry of retinal proteins. - Marius Wanko; Michael Hoffmann 006; Thomas Frauenheim; Marcus Elstner (J. Comput. Aided Mol. Des., 2006)

Analytical excited state forces for the time-dependent density-functional tight-binding method. - D. Heringer; T. A. Niehaus; Marius Wanko; Thomas Frauenheim (J. Comput. Chem., 2007)

Analytical excited state forces for the time-dependent density-functional tight-binding method [Journal of Computational Chemistry 28, 2589]. - D. Heringer; T. A. Niehaus; Marius Wanko; Thomas Frauenheim (J. Comput. Chem., 2012)

A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te). - Supriya Saha; Sougata Pal; Pranab Sarkar; A. L. Rosa; Thomas Frauenheim (J. Comput. Chem., 2012)

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds. - Arnaud Fihey; Christian Hettich; Jérémy Touzeau; François Maurel; Aurélie Perrier; Christof Köhler; Bálint Aradi; Thomas Frauenheim (J. Comput. Chem., 2015)

SLABCC: Total energy correction code for charged periodic slab models. - Meisam Farzalipour Tabriz; Bálint Aradi; Thomas Frauenheim; Peter Deák (Comput. Phys. Commun., 2019)

Quantum Coherences as a Thermodynamic Potential. - César A. Rodríguez-Rosario; Thomas Frauenheim; Alán Aspuru-Guzik (Open Syst. Inf. Dyn., 2019)

Fortnet, a software package for training Behler-Parrinello neural networks. - Tammo van der Heide; Jolla Kullgren; Peter Broqvist; V. Bacic; Thomas Frauenheim; Bálint Aradi (Comput. Phys. Commun., 2023)